Hello Everyone,
I run a full geometry optimization calculation job on an fcc nickel
(111) surface slab(comprising 96 atoms) which run for 24 hours (Jobs are
allowed to run for only for 24 hrs after which you would have to
re-login to resubmit the job: restart_mode = 'restart' ) without
converging (not a single SCF cycle).
When I restarted the job, I got the error:
--------------------------------------------------------------------------------------------------------------------------------------
task # 4
from davcio : error # 10
error while reading from file "/home/eliot/capping/111-slab
from davcio : error # 10
error while reading from file
"/home/eliot/capping/111-slabs/slabs-only/perfect/new/./temp/Ni-111
--------------------------------------------------------------------------------------------------------------------------------------
If I have the charge density file, charge-density.dat, and other files
such as spin-polarization.dat and data-file.xml,
can I successfully restart the job? if so how? Is it to be done
differently from just having to make the value of the 'restart_mode'
variable restart? Such as, 'restart_mode = 'restart'.
Input file
-------------------------------------------------------------------
&CONTROL
title = 'Ni-111-2x2-Perfects' ,
calculation = 'relax' ,
restart_mode = 'restart' ,
outdir = './temp' ,
pseudo_dir = '/home/eliot/pseudo' ,
prefix = 'Ni-111-2x2-Perfect',
tstress = .true. ,
tprnfor = .true. ,
disk_io = 'low',
wf_collect = .true.
max_seconds = 85000,
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.8897259,
nat = 96,
ntyp = 1,
ecutwfc = 35,
ecutrho = 350,
occupations='smearing',
smearing='gaussian',
degauss=0.01,
nbnd=500,
nspin=2,
starting_magnetization(1)=0.5,
/
&ELECTRONS
conv_thr = 1.0D-6,
mixing_beta = 0.1,
electron_maxstep = 1000,
/
&IONS
/
ATOMIC_SPECIES
Ni 58.6934 Ni.revpbe-n-rrkjus.UPF
ATOMIC_POSITIONS (alat)
Ni 1.2430410000 0.7176700000 0.0000000000
Ni 4.9722280000 2.8707170000 0.0000270000
Ni 3.7291870000 0.7176700000 0.0000000000
Ni 2.4861140000 2.8707370000 0.0000000000
Ni 1.2430410000 3.5883870000 2.0299030000
Ni 4.9722280000 5.7414340000 2.0299300000
........
K_POINTS automatic
3 3 1 0 0 0
CELL_PARAMETERS
+9.9444560978 +0.0000000000 +0.0000000000
+4.9722280490 +8.6121516076 +0.0000000000
-0.0000000000 +17.2243032150 +32.1794197754
Thank you,
Kind Regards,
Elliot
--
Elliot S. Menkah, AMRSC
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry Lab.
Dept. of Chemistry
Kwame Nkrumah University of Sci. and Tech.
Kumasi
Ghana
Tel: +233 243-055-717
Alt Email: [email protected]
[email protected]
[email protected]
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